CID 16131250

Einecs 274-726-3

Structural Information

Molecular Formula
C28H18N10O15S2
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C28H18N10O15S2/c29-25-19(32-31-18-9-16(54(48,49)50)5-12-6-17(55(51,52)53)10-23(39)24(12)18)11-21(28(41)26(25)35-30-13-1-3-14(4-2-13)36(42)43)34-33-20-7-15(37(44)45)8-22(27(20)40)38(46)47/h1-11,39-41H,29H2,(H,48,49,50)(H,51,52,53)
InChIKey
RPJPUAFITPRDCK-UHFFFAOYSA-N
Compound name
4-[[2-amino-4-hydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

798.0394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.046676 242.0
[M+Na]+ 821.028618 250.5
[M-H]- 797.032124 250.2
[M+NH4]+ 816.073223 251.1
[M+K]+ 837.002558 246.7
[M+H-H2O]+ 781.036660 233.5
[M+HCOO]- 843.037601 252.3
[M+CH3COO]- 857.053251 278.8
[M+Na-2H]- 819.014066 296.5
[M]+ 798.03885142 308.8
[M]- 798.03994858 308.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.